USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 269 hydrogens (1 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 72 CYS SG : rot -53:sc= -14.1! USER MOD Set 1.2: A 81 CYS SG : rot -50:sc= -13.8! USER MOD Set 2.1: A 68 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 79 LYS NZ :NH3+ -120:sc= 0.171 (180deg=-0.174) USER MOD Set 3.1: A 50 CYS SG : rot 30:sc= -9.23! USER MOD Set 3.2: A 61 CYS SG : rot -74:sc= -10.4! USER MOD Single : A 45 LYS NZ :NH3+ -166:sc= -0.0562 (180deg=-0.287) USER MOD Single : A 49 GLN : amide:sc= -0.158 K(o=-0.16,f=-1.5) USER MOD Single : A 53 HIS : no HD1:sc= -0.0189 X(o=-0.019,f=-0.0028) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.115 F(o=-0.85,f=-0.11) USER MOD Single : A 58 GLN : amide:sc=-0.00103 X(o=-0.001,f=-0.051) USER MOD Single : A 60 HIS : no HD1:sc= -0.528 X(o=-0.53,f=-0.55) USER MOD Single : A 62 LYS NZ :NH3+ -163:sc= -0.0219 (180deg=-0.29) USER MOD Single : A 69 THR OG1 : rot 40:sc= 0.166 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 ASN :FLIP amide:sc= -0.967 F(o=-3.2!,f=-0.97) USER MOD Single : A 84 SER OG : rot 180:sc= -0.0627 USER MOD Single : A 85 THR OG1 : rot -6:sc= -1.01! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -4.598 -7.458 -17.542 1.00 0.00 N ATOM 2 CA LYS A 45 -3.884 -6.156 -17.895 1.00 0.00 C ATOM 3 C LYS A 45 -4.015 -5.218 -16.683 1.00 0.00 C ATOM 4 O LYS A 45 -4.605 -5.489 -15.681 1.00 0.00 O ATOM 5 CB LYS A 45 -4.672 -5.452 -19.045 1.00 0.00 C ATOM 6 CG LYS A 45 -4.732 -6.398 -20.273 1.00 0.00 C ATOM 7 CD LYS A 45 -3.437 -6.669 -20.820 1.00 0.00 C ATOM 8 CE LYS A 45 -3.553 -7.430 -22.182 1.00 0.00 C ATOM 9 NZ LYS A 45 -4.187 -8.778 -21.902 1.00 0.00 N ATOM 0 HA LYS A 45 -2.849 -6.359 -18.172 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.680 -5.203 -18.713 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.185 -4.515 -19.316 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.204 -7.337 -19.982 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.361 -5.950 -21.042 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.897 -5.734 -20.967 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.857 -7.264 -20.115 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.159 -6.861 -22.888 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.570 -7.556 -22.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.065 -9.398 -22.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.730 -9.211 -21.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.202 -8.652 -21.711 1.00 0.00 H new ATOM 24 N ASP A 46 -2.990 -4.215 -16.678 1.00 0.00 N ATOM 25 CA ASP A 46 -2.944 -3.340 -15.532 1.00 0.00 C ATOM 26 C ASP A 46 -4.217 -2.421 -15.538 1.00 0.00 C ATOM 27 O ASP A 46 -5.053 -2.468 -16.476 1.00 0.00 O ATOM 28 CB ASP A 46 -1.721 -2.421 -15.557 1.00 0.00 C ATOM 29 CG ASP A 46 -1.708 -1.653 -16.884 1.00 0.00 C ATOM 30 OD1 ASP A 46 -1.067 -2.200 -17.776 1.00 0.00 O ATOM 31 OD2 ASP A 46 -2.171 -0.448 -16.865 1.00 0.00 O ATOM 0 H ASP A 46 -2.290 -4.059 -17.404 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.897 -3.971 -14.645 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.754 -1.725 -14.719 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.807 -3.006 -15.450 1.00 0.00 H new ATOM 36 N GLY A 47 -4.448 -1.698 -14.490 1.00 0.00 N ATOM 37 CA GLY A 47 -5.587 -0.736 -14.644 1.00 0.00 C ATOM 38 C GLY A 47 -5.340 0.489 -13.843 1.00 0.00 C ATOM 39 O GLY A 47 -4.271 1.136 -13.874 1.00 0.00 O ATOM 0 H GLY A 47 -3.952 -1.713 -13.599 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.710 -0.473 -15.695 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.516 -1.207 -14.323 1.00 0.00 H new ATOM 43 N ASP A 48 -6.310 0.778 -12.975 1.00 0.00 N ATOM 44 CA ASP A 48 -6.060 1.930 -12.059 1.00 0.00 C ATOM 45 C ASP A 48 -5.781 1.339 -10.679 1.00 0.00 C ATOM 46 O ASP A 48 -6.221 1.894 -9.697 1.00 0.00 O ATOM 47 CB ASP A 48 -7.315 2.818 -11.888 1.00 0.00 C ATOM 48 CG ASP A 48 -8.518 1.942 -11.425 1.00 0.00 C ATOM 49 OD1 ASP A 48 -9.028 1.248 -12.302 1.00 0.00 O ATOM 50 OD2 ASP A 48 -8.980 2.195 -10.319 1.00 0.00 O ATOM 0 H ASP A 48 -7.202 0.293 -12.874 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.246 2.528 -12.469 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.121 3.602 -11.156 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.554 3.313 -12.830 1.00 0.00 H new ATOM 55 N GLN A 49 -5.053 0.228 -10.609 1.00 0.00 N ATOM 56 CA GLN A 49 -4.912 -0.367 -9.278 1.00 0.00 C ATOM 57 C GLN A 49 -3.584 0.151 -8.632 1.00 0.00 C ATOM 58 O GLN A 49 -3.342 -0.096 -7.438 1.00 0.00 O ATOM 59 CB GLN A 49 -4.796 -1.904 -9.414 1.00 0.00 C ATOM 60 CG GLN A 49 -5.831 -2.431 -10.385 1.00 0.00 C ATOM 61 CD GLN A 49 -7.247 -2.079 -9.891 1.00 0.00 C ATOM 62 OE1 GLN A 49 -7.636 -2.327 -8.709 1.00 0.00 O ATOM 63 NE2 GLN A 49 -8.045 -1.499 -10.814 1.00 0.00 N ATOM 0 H GLN A 49 -4.587 -0.247 -11.382 1.00 0.00 H new ATOM 0 HA GLN A 49 -5.775 -0.100 -8.669 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.797 -2.170 -9.759 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.932 -2.372 -8.439 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.665 -2.003 -11.373 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.730 -3.512 -10.485 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -7.691 -1.318 -11.753 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.002 -1.242 -10.572 1.00 0.00 H new ATOM 72 N CYS A 50 -2.837 0.947 -9.388 1.00 0.00 N ATOM 73 CA CYS A 50 -1.569 1.313 -8.774 1.00 0.00 C ATOM 74 C CYS A 50 -1.188 2.690 -9.244 1.00 0.00 C ATOM 75 O CYS A 50 -0.318 2.825 -10.092 1.00 0.00 O ATOM 76 CB CYS A 50 -0.484 0.329 -9.161 1.00 0.00 C ATOM 77 SG CYS A 50 1.038 0.491 -8.241 1.00 0.00 S ATOM 0 H CYS A 50 -3.048 1.315 -10.316 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.677 1.297 -7.689 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.867 -0.683 -9.028 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.265 0.450 -10.222 1.00 0.00 H new ATOM 0 HG CYS A 50 0.779 0.940 -7.049 1.00 0.00 H new ATOM 82 N GLU A 51 -1.943 3.641 -8.809 1.00 0.00 N ATOM 83 CA GLU A 51 -1.559 4.987 -9.228 1.00 0.00 C ATOM 84 C GLU A 51 -0.162 5.333 -8.590 1.00 0.00 C ATOM 85 O GLU A 51 0.461 4.491 -7.941 1.00 0.00 O ATOM 86 CB GLU A 51 -2.622 6.005 -8.752 1.00 0.00 C ATOM 87 CG GLU A 51 -2.796 7.170 -9.704 1.00 0.00 C ATOM 88 CD GLU A 51 -3.889 8.096 -9.175 1.00 0.00 C ATOM 89 OE1 GLU A 51 -5.050 7.722 -9.336 1.00 0.00 O ATOM 90 OE2 GLU A 51 -3.497 9.044 -8.516 1.00 0.00 O ATOM 0 H GLU A 51 -2.766 3.552 -8.213 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.491 5.034 -10.315 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.578 5.495 -8.633 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.339 6.385 -7.770 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.858 7.716 -9.804 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.061 6.807 -10.697 1.00 0.00 H new ATOM 97 N GLY A 52 0.324 6.520 -8.893 1.00 0.00 N ATOM 98 CA GLY A 52 1.644 6.836 -8.261 1.00 0.00 C ATOM 99 C GLY A 52 1.518 6.995 -6.744 1.00 0.00 C ATOM 100 O GLY A 52 2.493 7.260 -6.022 1.00 0.00 O ATOM 0 H GLY A 52 -0.094 7.227 -9.497 1.00 0.00 H new ATOM 0 HA2 GLY A 52 2.356 6.042 -8.486 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.044 7.754 -8.692 1.00 0.00 H new ATOM 104 N HIS A 53 0.293 6.743 -6.259 1.00 0.00 N ATOM 105 CA HIS A 53 0.143 6.842 -4.823 1.00 0.00 C ATOM 106 C HIS A 53 -1.264 6.357 -4.430 1.00 0.00 C ATOM 107 O HIS A 53 -2.187 7.162 -4.380 1.00 0.00 O ATOM 108 CB HIS A 53 0.272 8.304 -4.377 1.00 0.00 C ATOM 109 CG HIS A 53 0.266 8.397 -2.862 1.00 0.00 C ATOM 110 ND1 HIS A 53 -0.380 9.392 -2.400 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.263 7.921 -2.132 1.00 0.00 C ATOM 112 CE1 HIS A 53 0.239 9.678 -1.268 1.00 0.00 C ATOM 113 NE2 HIS A 53 1.282 8.790 -1.105 1.00 0.00 N ATOM 0 H HIS A 53 -0.537 6.491 -6.796 1.00 0.00 H new ATOM 0 HA HIS A 53 0.915 6.236 -4.349 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.195 8.731 -4.770 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.551 8.890 -4.787 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.893 7.063 -2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.027 10.472 -0.586 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.953 8.792 -0.337 1.00 0.00 H new ATOM 122 N PRO A 54 -1.382 5.079 -4.019 1.00 0.00 N ATOM 123 CA PRO A 54 -2.678 4.598 -3.525 1.00 0.00 C ATOM 124 C PRO A 54 -2.542 4.324 -2.030 1.00 0.00 C ATOM 125 O PRO A 54 -3.346 4.781 -1.217 1.00 0.00 O ATOM 126 CB PRO A 54 -2.923 3.298 -4.263 1.00 0.00 C ATOM 127 CG PRO A 54 -1.607 2.877 -4.872 1.00 0.00 C ATOM 128 CD PRO A 54 -0.655 4.042 -4.739 1.00 0.00 C ATOM 0 HA PRO A 54 -3.489 5.309 -3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.294 2.533 -3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.680 3.431 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.212 1.998 -4.362 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.738 2.606 -5.920 1.00 0.00 H new ATOM 0 HD2 PRO A 54 0.245 3.750 -4.198 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -0.336 4.398 -5.719 1.00 0.00 H new ATOM 136 N CYS A 55 -1.458 3.649 -1.674 1.00 0.00 N ATOM 137 CA CYS A 55 -1.359 3.355 -0.248 1.00 0.00 C ATOM 138 C CYS A 55 -0.822 4.583 0.473 1.00 0.00 C ATOM 139 O CYS A 55 -0.051 5.352 -0.146 1.00 0.00 O ATOM 140 CB CYS A 55 -0.409 2.208 -0.027 1.00 0.00 C ATOM 141 SG CYS A 55 -0.871 0.662 -0.814 1.00 0.00 S ATOM 0 H CYS A 55 -0.704 3.322 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.344 3.090 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.577 2.500 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.317 2.037 1.045 1.00 0.00 H new ATOM 146 N LEU A 56 -1.106 4.670 1.778 1.00 0.00 N ATOM 147 CA LEU A 56 -0.634 5.892 2.463 1.00 0.00 C ATOM 148 C LEU A 56 0.769 5.635 3.011 1.00 0.00 C ATOM 149 O LEU A 56 1.278 4.523 2.977 1.00 0.00 O ATOM 150 CB LEU A 56 -1.547 6.175 3.703 1.00 0.00 C ATOM 151 CG LEU A 56 -2.950 6.634 3.335 1.00 0.00 C ATOM 152 CD1 LEU A 56 -3.782 6.600 4.591 1.00 0.00 C ATOM 153 CD2 LEU A 56 -2.894 8.054 2.766 1.00 0.00 C ATOM 0 H LEU A 56 -1.610 3.986 2.342 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.650 6.725 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.617 5.270 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.076 6.937 4.324 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.388 5.984 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.798 6.924 4.364 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.805 5.584 4.985 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.346 7.267 5.334 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.900 8.381 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.477 8.729 3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -2.265 8.065 1.876 1.00 0.00 H new ATOM 165 N ASN A 57 1.310 6.700 3.568 1.00 0.00 N ATOM 166 CA ASN A 57 2.649 6.540 4.248 1.00 0.00 C ATOM 167 C ASN A 57 3.678 5.967 3.263 1.00 0.00 C ATOM 168 O ASN A 57 4.590 5.267 3.669 1.00 0.00 O ATOM 169 CB ASN A 57 2.516 5.629 5.444 1.00 0.00 C ATOM 170 CG ASN A 57 1.722 6.321 6.551 1.00 0.00 C ATOM 171 OD1 ASN A 57 0.437 6.030 6.531 1.00 0.00 O flip ATOM 172 ND2 ASN A 57 2.212 7.154 7.307 1.00 0.00 N flip ATOM 0 H ASN A 57 0.906 7.636 3.585 1.00 0.00 H new ATOM 0 HA ASN A 57 2.991 7.519 4.584 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.017 4.705 5.152 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.504 5.355 5.813 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.215 7.340 7.280 1.00 0.00 H new ATOM 0 HD22 ASN A 57 1.617 7.660 7.962 1.00 0.00 H new ATOM 179 N GLN A 58 3.661 6.487 2.046 1.00 0.00 N ATOM 180 CA GLN A 58 4.588 5.977 1.119 1.00 0.00 C ATOM 181 C GLN A 58 4.651 4.513 1.126 1.00 0.00 C ATOM 182 O GLN A 58 5.692 3.953 0.945 1.00 0.00 O ATOM 183 CB GLN A 58 6.023 6.603 1.450 1.00 0.00 C ATOM 184 CG GLN A 58 5.991 8.118 1.482 1.00 0.00 C ATOM 185 CD GLN A 58 5.541 8.711 0.242 1.00 0.00 C ATOM 186 OE1 GLN A 58 4.371 9.163 0.042 1.00 0.00 O ATOM 187 NE2 GLN A 58 6.482 8.789 -0.788 1.00 0.00 N ATOM 0 H GLN A 58 3.040 7.224 1.712 1.00 0.00 H new ATOM 0 HA GLN A 58 4.265 6.259 0.117 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.368 6.228 2.413 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.744 6.272 0.702 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.335 8.443 2.290 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.989 8.490 1.712 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.426 8.431 -0.644 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.225 9.204 -1.683 1.00 0.00 H new ATOM 196 N GLY A 59 3.533 3.858 1.381 1.00 0.00 N ATOM 197 CA GLY A 59 3.655 2.373 1.336 1.00 0.00 C ATOM 198 C GLY A 59 4.016 1.929 -0.085 1.00 0.00 C ATOM 199 O GLY A 59 4.144 2.733 -1.038 1.00 0.00 O ATOM 0 H GLY A 59 2.618 4.252 1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.420 2.040 2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.717 1.912 1.645 1.00 0.00 H new ATOM 203 N HIS A 60 3.933 0.624 -0.240 1.00 0.00 N ATOM 204 CA HIS A 60 4.304 0.114 -1.574 1.00 0.00 C ATOM 205 C HIS A 60 3.038 -0.345 -2.321 1.00 0.00 C ATOM 206 O HIS A 60 2.000 -0.579 -1.692 1.00 0.00 O ATOM 207 CB HIS A 60 5.222 -1.112 -1.388 1.00 0.00 C ATOM 208 CG HIS A 60 5.744 -1.636 -2.748 1.00 0.00 C ATOM 209 ND1 HIS A 60 5.435 -2.824 -3.008 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.874 -1.172 -3.287 1.00 0.00 C ATOM 211 CE1 HIS A 60 6.440 -3.265 -3.742 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.360 -2.265 -3.884 1.00 0.00 N ATOM 0 H HIS A 60 3.643 -0.061 0.458 1.00 0.00 H new ATOM 0 HA HIS A 60 4.806 0.898 -2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.065 -0.844 -0.751 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.675 -1.904 -0.876 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.287 -0.175 -3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 60 6.522 -4.256 -4.162 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.259 -2.339 -4.361 1.00 0.00 H new ATOM 221 N CYS A 61 3.149 -0.514 -3.656 1.00 0.00 N ATOM 222 CA CYS A 61 1.952 -0.969 -4.319 1.00 0.00 C ATOM 223 C CYS A 61 2.357 -1.932 -5.431 1.00 0.00 C ATOM 224 O CYS A 61 3.326 -1.665 -6.141 1.00 0.00 O ATOM 225 CB CYS A 61 1.247 0.244 -4.969 1.00 0.00 C ATOM 226 SG CYS A 61 -0.096 -0.120 -6.135 1.00 0.00 S ATOM 0 H CYS A 61 3.976 -0.356 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 61 1.289 -1.455 -3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.845 0.871 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.000 0.835 -5.491 1.00 0.00 H new ATOM 0 HG CYS A 61 0.405 -0.562 -7.250 1.00 0.00 H new ATOM 231 N LYS A 62 1.549 -2.971 -5.632 1.00 0.00 N ATOM 232 CA LYS A 62 1.850 -3.834 -6.822 1.00 0.00 C ATOM 233 C LYS A 62 0.592 -3.880 -7.711 1.00 0.00 C ATOM 234 O LYS A 62 -0.097 -2.875 -7.826 1.00 0.00 O ATOM 235 CB LYS A 62 2.208 -5.251 -6.359 1.00 0.00 C ATOM 236 CG LYS A 62 3.187 -5.923 -7.333 1.00 0.00 C ATOM 237 CD LYS A 62 4.610 -5.459 -7.047 1.00 0.00 C ATOM 238 CE LYS A 62 5.563 -6.146 -8.030 1.00 0.00 C ATOM 239 NZ LYS A 62 5.658 -7.596 -7.723 1.00 0.00 N ATOM 0 H LYS A 62 0.748 -3.238 -5.060 1.00 0.00 H new ATOM 0 HA LYS A 62 2.693 -3.426 -7.380 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.651 -5.210 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.301 -5.850 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.123 -7.007 -7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.916 -5.679 -8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.681 -4.376 -7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.887 -5.702 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.208 -6.005 -9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.551 -5.689 -7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.499 -7.995 -8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.734 -7.729 -6.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.807 -8.081 -8.073 1.00 0.00 H new ATOM 253 N ASP A 63 0.340 -5.022 -8.331 1.00 0.00 N ATOM 254 CA ASP A 63 -0.845 -4.989 -9.221 1.00 0.00 C ATOM 255 C ASP A 63 -1.635 -6.311 -9.111 1.00 0.00 C ATOM 256 O ASP A 63 -1.066 -7.357 -8.813 1.00 0.00 O ATOM 257 CB ASP A 63 -0.353 -4.841 -10.691 1.00 0.00 C ATOM 258 CG ASP A 63 -1.556 -4.552 -11.603 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.039 -3.402 -11.520 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.892 -5.466 -12.338 1.00 0.00 O ATOM 0 H ASP A 63 0.860 -5.897 -8.263 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.486 -4.157 -8.932 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.375 -4.033 -10.763 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.150 -5.753 -11.012 1.00 0.00 H new ATOM 264 N GLY A 64 -2.930 -6.217 -9.366 1.00 0.00 N ATOM 265 CA GLY A 64 -3.682 -7.495 -9.285 1.00 0.00 C ATOM 266 C GLY A 64 -5.101 -7.296 -9.787 1.00 0.00 C ATOM 267 O GLY A 64 -5.696 -6.233 -9.644 1.00 0.00 O ATOM 0 H GLY A 64 -3.454 -5.376 -9.607 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.181 -8.259 -9.879 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.699 -7.852 -8.255 1.00 0.00 H new ATOM 271 N ILE A 65 -5.645 -8.398 -10.361 1.00 0.00 N ATOM 272 CA ILE A 65 -6.993 -8.221 -10.946 1.00 0.00 C ATOM 273 C ILE A 65 -7.985 -7.849 -9.872 1.00 0.00 C ATOM 274 O ILE A 65 -8.003 -8.438 -8.804 1.00 0.00 O ATOM 275 CB ILE A 65 -7.471 -9.537 -11.571 1.00 0.00 C ATOM 276 CG1 ILE A 65 -6.412 -10.129 -12.503 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.737 -9.219 -12.363 1.00 0.00 C ATOM 278 CD1 ILE A 65 -6.899 -11.527 -13.001 1.00 0.00 C ATOM 0 H ILE A 65 -5.225 -9.325 -10.430 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.930 -7.435 -11.698 1.00 0.00 H new ATOM 0 HB ILE A 65 -7.660 -10.274 -10.790 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -6.243 -9.465 -13.351 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -5.461 -10.226 -11.979 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -9.114 -10.130 -12.827 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -9.494 -8.814 -11.692 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.508 -8.486 -13.136 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -6.150 -11.957 -13.666 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -7.047 -12.187 -12.146 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.840 -11.414 -13.539 1.00 0.00 H new ATOM 290 N GLY A 66 -8.853 -6.906 -10.220 1.00 0.00 N ATOM 291 CA GLY A 66 -9.881 -6.536 -9.191 1.00 0.00 C ATOM 292 C GLY A 66 -9.282 -5.648 -8.095 1.00 0.00 C ATOM 293 O GLY A 66 -9.997 -4.790 -7.495 1.00 0.00 O ATOM 0 H GLY A 66 -8.891 -6.411 -11.111 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -10.708 -6.014 -9.672 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -10.292 -7.441 -8.744 1.00 0.00 H new ATOM 297 N ASP A 67 -7.984 -5.834 -7.863 1.00 0.00 N ATOM 298 CA ASP A 67 -7.383 -5.039 -6.740 1.00 0.00 C ATOM 299 C ASP A 67 -5.869 -5.301 -6.656 1.00 0.00 C ATOM 300 O ASP A 67 -5.428 -6.449 -6.755 1.00 0.00 O ATOM 301 CB ASP A 67 -7.978 -5.519 -5.425 1.00 0.00 C ATOM 302 CG ASP A 67 -7.538 -4.617 -4.262 1.00 0.00 C ATOM 303 OD1 ASP A 67 -7.993 -3.472 -4.294 1.00 0.00 O ATOM 304 OD2 ASP A 67 -6.896 -5.188 -3.343 1.00 0.00 O ATOM 0 H ASP A 67 -7.359 -6.461 -8.370 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.583 -3.982 -6.918 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -9.066 -5.525 -5.494 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.665 -6.545 -5.233 1.00 0.00 H new ATOM 309 N TYR A 68 -5.150 -4.234 -6.373 1.00 0.00 N ATOM 310 CA TYR A 68 -3.688 -4.431 -6.283 1.00 0.00 C ATOM 311 C TYR A 68 -3.362 -5.004 -4.864 1.00 0.00 C ATOM 312 O TYR A 68 -4.245 -5.520 -4.168 1.00 0.00 O ATOM 313 CB TYR A 68 -3.041 -3.081 -6.374 1.00 0.00 C ATOM 314 CG TYR A 68 -3.648 -2.107 -5.353 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.896 -1.481 -5.603 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.090 -1.994 -4.077 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.594 -0.897 -4.580 1.00 0.00 C ATOM 318 CE2 TYR A 68 -3.802 -1.432 -3.072 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.064 -0.878 -3.302 1.00 0.00 C ATOM 320 OH TYR A 68 -5.776 -0.298 -2.281 1.00 0.00 O ATOM 0 H TYR A 68 -5.500 -3.290 -6.210 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.338 -5.099 -7.070 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.969 -3.175 -6.199 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.165 -2.682 -7.381 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.298 -1.465 -6.605 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.089 -2.356 -3.892 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.559 -0.451 -4.771 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.387 -1.412 -2.075 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.267 -0.368 -1.446 1.00 0.00 H new ATOM 330 N THR A 69 -2.054 -4.962 -4.495 1.00 0.00 N ATOM 331 CA THR A 69 -1.784 -5.347 -3.139 1.00 0.00 C ATOM 332 C THR A 69 -0.893 -4.352 -2.482 1.00 0.00 C ATOM 333 O THR A 69 0.066 -3.915 -3.076 1.00 0.00 O ATOM 334 CB THR A 69 -1.048 -6.697 -3.129 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.106 -6.598 -4.229 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.041 -7.827 -3.297 1.00 0.00 C ATOM 0 H THR A 69 -1.259 -4.690 -5.073 1.00 0.00 H new ATOM 0 HA THR A 69 -2.734 -5.410 -2.608 1.00 0.00 H new ATOM 0 HB THR A 69 -0.529 -6.910 -2.194 1.00 0.00 H new ATOM 0 HG1 THR A 69 0.282 -5.698 -4.248 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.512 -8.780 -3.289 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.760 -7.804 -2.478 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.567 -7.712 -4.245 1.00 0.00 H new ATOM 344 N CYS A 70 -1.231 -4.003 -1.230 1.00 0.00 N ATOM 345 CA CYS A 70 -0.334 -2.974 -0.583 1.00 0.00 C ATOM 346 C CYS A 70 0.723 -3.670 0.229 1.00 0.00 C ATOM 347 O CYS A 70 0.432 -4.636 0.943 1.00 0.00 O ATOM 348 CB CYS A 70 -1.180 -2.114 0.380 1.00 0.00 C ATOM 349 SG CYS A 70 -2.370 -0.987 -0.382 1.00 0.00 S ATOM 0 H CYS A 70 -2.016 -4.354 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 70 0.127 -2.358 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -1.723 -2.783 1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.502 -1.527 0.999 1.00 0.00 H new ATOM 354 N THR A 71 1.930 -3.118 0.211 1.00 0.00 N ATOM 355 CA THR A 71 2.931 -3.747 1.118 1.00 0.00 C ATOM 356 C THR A 71 3.510 -2.629 2.028 1.00 0.00 C ATOM 357 O THR A 71 4.277 -1.767 1.577 1.00 0.00 O ATOM 358 CB THR A 71 4.081 -4.347 0.248 1.00 0.00 C ATOM 359 OG1 THR A 71 3.396 -5.336 -0.521 1.00 0.00 O ATOM 360 CG2 THR A 71 5.127 -4.935 1.168 1.00 0.00 C ATOM 0 H THR A 71 2.237 -2.323 -0.349 1.00 0.00 H new ATOM 0 HA THR A 71 2.477 -4.534 1.720 1.00 0.00 H new ATOM 0 HB THR A 71 4.613 -3.639 -0.388 1.00 0.00 H new ATOM 0 HG1 THR A 71 4.031 -5.785 -1.117 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.937 -5.358 0.574 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.522 -4.153 1.816 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.676 -5.718 1.778 1.00 0.00 H new ATOM 368 N CYS A 72 3.129 -2.669 3.288 1.00 0.00 N ATOM 369 CA CYS A 72 3.597 -1.576 4.143 1.00 0.00 C ATOM 370 C CYS A 72 5.009 -1.891 4.608 1.00 0.00 C ATOM 371 O CYS A 72 5.295 -3.055 4.992 1.00 0.00 O ATOM 372 CB CYS A 72 2.730 -1.500 5.357 1.00 0.00 C ATOM 373 SG CYS A 72 0.974 -1.457 5.028 1.00 0.00 S ATOM 0 H CYS A 72 2.544 -3.381 3.726 1.00 0.00 H new ATOM 0 HA CYS A 72 3.567 -0.639 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.945 -2.359 5.993 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.000 -0.609 5.923 1.00 0.00 H new ATOM 0 HG CYS A 72 0.713 -0.496 4.192 1.00 0.00 H new ATOM 378 N ALA A 73 5.854 -0.853 4.701 1.00 0.00 N ATOM 379 CA ALA A 73 7.169 -1.159 5.193 1.00 0.00 C ATOM 380 C ALA A 73 7.111 -1.441 6.725 1.00 0.00 C ATOM 381 O ALA A 73 6.058 -1.244 7.371 1.00 0.00 O ATOM 382 CB ALA A 73 8.078 0.034 5.017 1.00 0.00 C ATOM 0 H ALA A 73 5.660 0.119 4.461 1.00 0.00 H new ATOM 0 HA ALA A 73 7.538 -2.024 4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.072 -0.208 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 73 8.142 0.290 3.959 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.677 0.882 5.572 1.00 0.00 H new ATOM 388 N GLU A 74 8.166 -2.011 7.243 1.00 0.00 N ATOM 389 CA GLU A 74 8.110 -2.268 8.668 1.00 0.00 C ATOM 390 C GLU A 74 7.691 -1.001 9.417 1.00 0.00 C ATOM 391 O GLU A 74 8.056 0.112 9.016 1.00 0.00 O ATOM 392 CB GLU A 74 9.499 -2.702 9.174 1.00 0.00 C ATOM 393 CG GLU A 74 9.482 -3.026 10.672 1.00 0.00 C ATOM 394 CD GLU A 74 10.854 -3.525 11.128 1.00 0.00 C ATOM 395 OE1 GLU A 74 11.621 -2.676 11.539 1.00 0.00 O ATOM 396 OE2 GLU A 74 11.002 -4.732 11.102 1.00 0.00 O ATOM 0 H GLU A 74 9.015 -2.290 6.752 1.00 0.00 H new ATOM 0 HA GLU A 74 7.382 -3.059 8.849 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.832 -3.577 8.616 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.221 -1.908 8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.205 -2.137 11.239 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.726 -3.784 10.878 1.00 0.00 H new ATOM 403 N GLY A 75 6.902 -1.185 10.467 1.00 0.00 N ATOM 404 CA GLY A 75 6.487 0.054 11.158 1.00 0.00 C ATOM 405 C GLY A 75 5.330 0.707 10.425 1.00 0.00 C ATOM 406 O GLY A 75 4.957 1.821 10.713 1.00 0.00 O ATOM 0 H GLY A 75 6.560 -2.071 10.838 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.194 -0.174 12.183 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.327 0.746 11.213 1.00 0.00 H new ATOM 410 N PHE A 76 4.744 -0.044 9.510 1.00 0.00 N ATOM 411 CA PHE A 76 3.478 0.478 8.968 1.00 0.00 C ATOM 412 C PHE A 76 2.518 -0.680 8.798 1.00 0.00 C ATOM 413 O PHE A 76 2.921 -1.777 8.456 1.00 0.00 O ATOM 414 CB PHE A 76 3.690 1.127 7.630 1.00 0.00 C ATOM 415 CG PHE A 76 4.638 2.308 7.757 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.156 3.545 8.169 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.013 2.141 7.589 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.019 4.613 8.372 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.894 3.209 7.787 1.00 0.00 C ATOM 420 CZ PHE A 76 6.386 4.450 8.160 1.00 0.00 C ATOM 0 H PHE A 76 5.075 -0.937 9.145 1.00 0.00 H new ATOM 0 HA PHE A 76 3.080 1.223 9.657 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.097 0.400 6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.735 1.462 7.226 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.097 3.677 8.333 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.402 1.175 7.303 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.631 5.568 8.694 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.957 3.072 7.652 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.054 5.289 8.285 1.00 0.00 H new ATOM 430 N GLU A 77 1.244 -0.410 9.056 1.00 0.00 N ATOM 431 CA GLU A 77 0.303 -1.556 8.974 1.00 0.00 C ATOM 432 C GLU A 77 -1.034 -1.079 8.452 1.00 0.00 C ATOM 433 O GLU A 77 -1.222 0.110 8.161 1.00 0.00 O ATOM 434 CB GLU A 77 0.036 -2.153 10.384 1.00 0.00 C ATOM 435 CG GLU A 77 1.300 -2.312 11.224 1.00 0.00 C ATOM 436 CD GLU A 77 2.255 -3.375 10.644 1.00 0.00 C ATOM 437 OE1 GLU A 77 1.717 -4.393 10.197 1.00 0.00 O ATOM 438 OE2 GLU A 77 3.432 -3.208 10.930 1.00 0.00 O ATOM 0 H GLU A 77 0.849 0.498 9.303 1.00 0.00 H new ATOM 0 HA GLU A 77 0.751 -2.303 8.318 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.666 -1.511 10.915 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -0.443 -3.126 10.274 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.818 -1.355 11.283 1.00 0.00 H new ATOM 0 HG3 GLU A 77 1.025 -2.589 12.242 1.00 0.00 H new ATOM 445 N GLY A 78 -2.000 -1.993 8.444 1.00 0.00 N ATOM 446 CA GLY A 78 -3.249 -1.549 7.849 1.00 0.00 C ATOM 447 C GLY A 78 -3.217 -1.794 6.355 1.00 0.00 C ATOM 448 O GLY A 78 -2.190 -2.148 5.765 1.00 0.00 O ATOM 0 H GLY A 78 -1.957 -2.947 8.802 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.087 -2.083 8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.403 -0.489 8.050 1.00 0.00 H new ATOM 452 N LYS A 79 -4.361 -1.550 5.740 1.00 0.00 N ATOM 453 CA LYS A 79 -4.351 -1.750 4.291 1.00 0.00 C ATOM 454 C LYS A 79 -3.540 -0.666 3.615 1.00 0.00 C ATOM 455 O LYS A 79 -2.738 -0.936 2.711 1.00 0.00 O ATOM 456 CB LYS A 79 -5.779 -1.664 3.779 1.00 0.00 C ATOM 457 CG LYS A 79 -5.902 -2.025 2.285 1.00 0.00 C ATOM 458 CD LYS A 79 -5.610 -3.515 2.070 1.00 0.00 C ATOM 459 CE LYS A 79 -5.810 -3.878 0.582 1.00 0.00 C ATOM 460 NZ LYS A 79 -4.754 -3.253 -0.230 1.00 0.00 N ATOM 0 H LYS A 79 -5.236 -1.242 6.165 1.00 0.00 H new ATOM 0 HA LYS A 79 -3.912 -2.723 4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -6.410 -2.334 4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.156 -0.653 3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -6.905 -1.789 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -5.206 -1.423 1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -4.589 -3.743 2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -6.271 -4.118 2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -5.786 -4.960 0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -6.790 -3.540 0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -5.185 -2.615 -0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -4.116 -2.711 0.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -4.213 -3.991 -0.724 1.00 0.00 H new ATOM 474 N ASN A 80 -3.729 0.538 4.083 1.00 0.00 N ATOM 475 CA ASN A 80 -2.972 1.617 3.451 1.00 0.00 C ATOM 476 C ASN A 80 -1.576 1.704 4.057 1.00 0.00 C ATOM 477 O ASN A 80 -0.800 2.580 3.704 1.00 0.00 O ATOM 478 CB ASN A 80 -3.651 2.905 3.777 1.00 0.00 C ATOM 479 CG ASN A 80 -4.824 3.099 2.878 1.00 0.00 C ATOM 480 OD1 ASN A 80 -5.206 4.323 2.885 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -5.201 2.259 2.056 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.353 0.801 4.846 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.914 1.431 2.379 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.975 2.903 4.818 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.953 3.734 3.663 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.855 1.301 2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -5.858 2.523 1.322 1.00 0.00 H new ATOM 488 N CYS A 81 -1.320 0.888 5.085 1.00 0.00 N ATOM 489 CA CYS A 81 -0.096 1.230 5.845 1.00 0.00 C ATOM 490 C CYS A 81 -0.364 2.525 6.631 1.00 0.00 C ATOM 491 O CYS A 81 0.550 3.267 6.987 1.00 0.00 O ATOM 492 CB CYS A 81 1.087 1.502 4.880 1.00 0.00 C ATOM 493 SG CYS A 81 1.230 0.354 3.464 1.00 0.00 S ATOM 0 H CYS A 81 -1.862 0.080 5.391 1.00 0.00 H new ATOM 0 HA CYS A 81 0.155 0.400 6.505 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.992 2.517 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.015 1.464 5.451 1.00 0.00 H new ATOM 0 HG CYS A 81 1.181 -0.872 3.893 1.00 0.00 H new ATOM 498 N GLU A 82 -1.687 2.732 6.911 1.00 0.00 N ATOM 499 CA GLU A 82 -2.011 3.974 7.618 1.00 0.00 C ATOM 500 C GLU A 82 -1.370 3.973 8.990 1.00 0.00 C ATOM 501 O GLU A 82 -1.085 5.021 9.550 1.00 0.00 O ATOM 502 CB GLU A 82 -3.535 4.014 7.794 1.00 0.00 C ATOM 503 CG GLU A 82 -3.961 5.196 8.657 1.00 0.00 C ATOM 504 CD GLU A 82 -5.487 5.366 8.589 1.00 0.00 C ATOM 505 OE1 GLU A 82 -5.906 6.065 7.669 1.00 0.00 O ATOM 506 OE2 GLU A 82 -6.121 4.902 9.525 1.00 0.00 O ATOM 0 H GLU A 82 -2.465 2.114 6.679 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.646 4.833 7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -4.015 4.082 6.818 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.875 3.085 8.252 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.649 5.036 9.689 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.469 6.106 8.313 1.00 0.00 H new ATOM 513 N PHE A 83 -1.110 2.784 9.523 1.00 0.00 N ATOM 514 CA PHE A 83 -0.560 2.798 10.892 1.00 0.00 C ATOM 515 C PHE A 83 0.930 3.124 10.832 1.00 0.00 C ATOM 516 O PHE A 83 1.494 3.372 9.782 1.00 0.00 O ATOM 517 CB PHE A 83 -0.701 1.388 11.519 1.00 0.00 C ATOM 518 CG PHE A 83 -2.084 1.202 12.072 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.458 1.824 13.264 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.057 0.473 11.374 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.757 1.718 13.756 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.353 0.354 11.846 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.727 0.998 13.032 1.00 0.00 C ATOM 0 H PHE A 83 -1.250 1.873 9.087 1.00 0.00 H new ATOM 0 HA PHE A 83 -1.098 3.539 11.483 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.497 0.626 10.767 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.036 1.259 12.312 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.727 2.398 13.815 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.789 -0.008 10.445 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -4.020 2.188 14.692 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -5.075 -0.235 11.300 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.746 0.943 13.387 1.00 0.00 H new ATOM 533 N SER A 84 1.512 3.253 12.024 1.00 0.00 N ATOM 534 CA SER A 84 2.962 3.384 12.035 1.00 0.00 C ATOM 535 C SER A 84 3.514 2.559 13.222 1.00 0.00 C ATOM 536 O SER A 84 4.620 2.822 13.715 1.00 0.00 O ATOM 537 CB SER A 84 3.335 4.821 12.276 1.00 0.00 C ATOM 538 OG SER A 84 2.643 5.298 13.414 1.00 0.00 O ATOM 0 H SER A 84 1.043 3.269 12.929 1.00 0.00 H new ATOM 0 HA SER A 84 3.367 3.040 11.083 1.00 0.00 H new ATOM 0 HB2 SER A 84 4.411 4.909 12.427 1.00 0.00 H new ATOM 0 HB3 SER A 84 3.085 5.425 11.404 1.00 0.00 H new ATOM 0 HG SER A 84 2.885 6.234 13.575 1.00 0.00 H new ATOM 544 N THR A 85 2.767 1.516 13.565 1.00 0.00 N ATOM 545 CA THR A 85 3.195 0.725 14.768 1.00 0.00 C ATOM 546 C THR A 85 3.647 1.659 15.885 1.00 0.00 C ATOM 547 O THR A 85 4.441 1.277 16.760 1.00 0.00 O ATOM 548 CB THR A 85 4.323 -0.219 14.382 1.00 0.00 C ATOM 549 OG1 THR A 85 5.471 0.624 14.229 1.00 0.00 O ATOM 550 CG2 THR A 85 3.934 -0.880 13.107 1.00 0.00 C ATOM 0 H THR A 85 1.924 1.197 13.088 1.00 0.00 H new ATOM 0 HA THR A 85 2.348 0.142 15.130 1.00 0.00 H new ATOM 0 HB THR A 85 4.530 -1.003 15.110 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.202 1.562 14.320 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.722 -1.567 12.798 1.00 0.00 H new ATOM 0 HG22 THR A 85 3.006 -1.434 13.252 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.788 -0.124 12.335 1.00 0.00 H new ATOM 558 N ARG A 86 3.048 2.813 15.884 1.00 0.00 N ATOM 559 CA ARG A 86 3.357 3.705 16.994 1.00 0.00 C ATOM 560 C ARG A 86 2.943 3.043 18.327 1.00 0.00 C ATOM 561 O ARG A 86 3.769 3.084 19.235 1.00 0.00 O ATOM 562 CB ARG A 86 2.522 5.001 16.835 1.00 0.00 C ATOM 563 CG ARG A 86 2.746 5.991 17.997 1.00 0.00 C ATOM 564 CD ARG A 86 2.010 7.284 17.704 1.00 0.00 C ATOM 565 NE ARG A 86 0.586 7.061 17.591 1.00 0.00 N ATOM 566 CZ ARG A 86 -0.201 7.686 16.757 1.00 0.00 C ATOM 567 NH1 ARG A 86 0.265 8.563 15.906 1.00 0.00 N ATOM 568 NH2 ARG A 86 -1.504 7.418 16.711 1.00 0.00 N ATOM 569 OXT ARG A 86 1.845 2.490 18.346 1.00 0.00 O ATOM 0 H ARG A 86 2.386 3.155 15.187 1.00 0.00 H new ATOM 0 HA ARG A 86 4.426 3.920 16.996 1.00 0.00 H new ATOM 0 HB2 ARG A 86 2.783 5.485 15.894 1.00 0.00 H new ATOM 0 HB3 ARG A 86 1.464 4.744 16.779 1.00 0.00 H new ATOM 0 HG2 ARG A 86 2.388 5.559 18.932 1.00 0.00 H new ATOM 0 HG3 ARG A 86 3.811 6.186 18.123 1.00 0.00 H new ATOM 0 HD2 ARG A 86 2.206 8.005 18.498 1.00 0.00 H new ATOM 0 HD3 ARG A 86 2.387 7.719 16.778 1.00 0.00 H new ATOM 0 HE ARG A 86 0.166 6.365 18.207 1.00 0.00 H new ATOM 0 HH11 ARG A 86 1.263 8.772 15.884 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -0.370 9.038 15.264 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -1.902 6.715 17.333 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -2.104 7.916 16.053 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 0.284 -6.100 -10.958 1.00 0.00 O